A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings

The reactivity of silica toward to water is an important issue in environmental science and materials science for many years. In this paper, we study the hydrolysis stabilities of silica molecular chains and molecular rings based on two-membered silica ring by performing density functional theory calculations. It is found that the hydrolysis for the linear molecular chains firstly takes place in the middle parts and carries on gradually to the ends. In contrast with the early conjecture that the molecular rings might have higher hydrolysis stability than the corresponding linear chains, we find that these fully coordinated molecular rings are less stable than the corresponding molecular chains with the presence of water molecule.